PRD_001168
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.47Å | 1.49Å | |
| N1 | H1 | sing | 1.01Å | 1.00Å | |
| N1 | H2 | sing | 1.01Å | 1.00Å | |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | O1 | doub | 1.21Å | 1.23Å | |
| N2 | C3 | sing | 1.47Å | 1.46Å | |
| N2 | H5 | sing | 0.97Å | 1.00Å | |
| C3 | C4 | sing | 1.50Å | 1.53Å | |
| C3 | C5 | sing | 1.53Å | 1.53Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | O2 | doub | 1.21Å | 1.23Å | |
| C5 | S1 | sing | 1.82Å | 1.81Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| N3 | C6 | sing | 1.47Å | 1.46Å | |
| N3 | H9 | sing | 0.97Å | 1.00Å | |
| C6 | C7 | sing | 1.50Å | 1.53Å | |
| C6 | C8 | sing | 1.53Å | 1.53Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | O3 | doub | 1.23Å | 1.23Å | |
| C8 | C9 | sing | 1.53Å | 1.53Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | C10 | sing | 1.51Å | 1.53Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| C10 | O4 | doub | 1.21Å | 1.23Å | |
| C10 | N4 | sing | 1.35Å | 1.34Å | |
| N4 | H15 | sing | 0.97Å | 1.00Å | |
| N4 | H16 | sing | 0.97Å | 1.00Å | |
| N5 | C11 | sing | 1.45Å | 1.46Å | |
| N5 | H17 | sing | 1.00Å | 1.00Å | |
| C11 | C12 | sing | 1.51Å | 1.53Å | |
| C11 | C13 | sing | 1.53Å | 1.54Å | |
| C11 | H18 | sing | 1.11Å | 1.10Å | |
| C12 | O5 | doub | 1.21Å | 1.23Å | |
| C13 | C14 | sing | 1.53Å | 1.53Å | |
| C13 | C15 | sing | 1.53Å | 1.53Å | |
| C13 | H19 | sing | 1.09Å | 1.10Å | |
| C14 | H20 | sing | 1.09Å | 1.10Å | |
| C14 | H21 | sing | 1.09Å | 1.10Å | |
| C14 | H22 | sing | 1.09Å | 1.10Å | |
| C15 | H23 | sing | 1.09Å | 1.10Å | |
| C15 | H24 | sing | 1.09Å | 1.10Å | |
| C15 | H25 | sing | 1.09Å | 1.10Å | |
| N6 | C16 | sing | 1.47Å | 1.46Å | |
| N6 | H26 | sing | 0.97Å | 1.00Å | |
| C16 | C17 | sing | 1.51Å | 1.52Å | |
| C16 | C18 | sing | 1.53Å | 1.52Å | |
| C16 | H27 | sing | 1.09Å | 1.10Å | |
| C17 | O6 | doub | 1.22Å | 1.23Å | |
| C18 | C19 | sing | 1.51Å | 1.50Å | |
| C18 | H28 | sing | 1.09Å | 1.10Å | |
| C18 | H29 | sing | 1.09Å | 1.10Å | |
| C19 | O7 | doub | 1.21Å | 1.23Å | |
| C19 | N7 | sing | 1.35Å | 1.33Å | |
| N7 | H30 | sing | 0.97Å | 1.00Å | |
| N7 | H31 | sing | 0.97Å | 1.00Å | |
| N8 | C20 | sing | 1.46Å | 1.45Å | |
| N8 | H32 | sing | 0.98Å | 1.00Å | |
| C20 | C21 | sing | 1.51Å | 1.53Å | |
| C20 | C22 | sing | 1.53Å | 1.54Å | |
| C20 | H33 | sing | 1.08Å | 1.10Å | |
| C21 | O8 | doub | 1.21Å | 1.23Å | |
| C22 | C23 | sing | 1.51Å | 1.51Å | |
| C22 | H34 | sing | 1.09Å | 1.10Å | |
| C22 | H35 | sing | 1.09Å | 1.10Å | |
| C23 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C23 | C25 | sing | 1.38Å | 1.40Å | Aromatic |
| C24 | C26 | sing | 1.38Å | 1.39Å | Aromatic |
| C24 | H36 | sing | 1.08Å | 1.08Å | |
| C25 | C27 | doub | 1.38Å | 1.38Å | Aromatic |
| C25 | H37 | sing | 1.08Å | 1.08Å | |
| C26 | C28 | doub | 1.39Å | 1.39Å | Aromatic |
| C26 | H38 | sing | 1.08Å | 1.08Å | |
| C27 | C28 | sing | 1.39Å | 1.38Å | Aromatic |
| C27 | H39 | sing | 1.08Å | 1.08Å | |
| C28 | O9 | sing | 1.36Å | 1.38Å | |
| O9 | H40 | sing | 0.97Å | 0.95Å | |
| N9 | C29 | sing | 1.46Å | 1.46Å | |
| N9 | H41 | sing | 0.97Å | 1.00Å | |
| C29 | C30 | sing | 1.51Å | 1.52Å | |
| C29 | C31 | sing | 1.53Å | 1.54Å | |
| C29 | H42 | sing | 1.09Å | 1.10Å | |
| C30 | O10 | doub | 1.21Å | 1.23Å | |
| C31 | S2 | sing | 1.81Å | 1.82Å | |
| C31 | H43 | sing | 1.09Å | 1.10Å | |
| C31 | H44 | sing | 1.09Å | 1.10Å | |
| N10 | C32 | sing | 1.46Å | 1.48Å | |
| N10 | C36 | sing | 1.47Å | 1.47Å | |
| C32 | C33 | sing | 1.51Å | 1.53Å | |
| C32 | C34 | sing | 1.53Å | 1.53Å | |
| C32 | H45 | sing | 1.09Å | 1.10Å | |
| C33 | O11 | doub | 1.21Å | 1.23Å | |
| C34 | C35 | sing | 1.54Å | 1.48Å | |
| C34 | H46 | sing | 1.09Å | 1.10Å | |
| C34 | H47 | sing | 1.09Å | 1.10Å | |
| C35 | C36 | sing | 1.54Å | 1.52Å | |
| C35 | H48 | sing | 1.09Å | 1.10Å | |
| C35 | H49 | sing | 1.09Å | 1.10Å | |
| C36 | H50 | sing | 1.09Å | 1.10Å | |
| C36 | H51 | sing | 1.09Å | 1.10Å | |
| N11 | C37 | sing | 1.46Å | 1.46Å | |
| N11 | C41 | sing | 1.47Å | 1.47Å | |
| C37 | C38 | sing | 1.50Å | 1.53Å | |
| C37 | C39 | sing | 1.54Å | 1.52Å | |
| C37 | H52 | sing | 1.09Å | 1.10Å | |
| C38 | O12 | doub | 1.22Å | 1.24Å | |
| C39 | C40 | sing | 1.54Å | 1.48Å | |
| C39 | H53 | sing | 1.09Å | 1.10Å | |
| C39 | H54 | sing | 1.09Å | 1.10Å | |
| C40 | C41 | sing | 1.54Å | 1.50Å | |
| C40 | H55 | sing | 1.09Å | 1.10Å | |
| C40 | H56 | sing | 1.09Å | 1.10Å | |
| C41 | H57 | sing | 1.09Å | 1.10Å | |
| C41 | H58 | sing | 1.08Å | 1.10Å | |
| N12 | C42 | sing | 1.46Å | 1.45Å | |
| N12 | H59 | sing | 0.97Å | 1.00Å | |
| C42 | C43 | sing | 1.50Å | 1.54Å | |
| C42 | C44 | sing | 1.52Å | 1.54Å | |
| C42 | H60 | sing | 1.10Å | 1.10Å | |
| C43 | O13 | doub | 1.23Å | 1.23Å | |
| C44 | C45 | sing | 1.53Å | 1.52Å | |
| C44 | C46 | sing | 1.53Å | 1.52Å | |
| C44 | H61 | sing | 1.09Å | 1.10Å | |
| C45 | H62 | sing | 1.09Å | 1.10Å | |
| C45 | H63 | sing | 1.09Å | 1.10Å | |
| C45 | H64 | sing | 1.09Å | 1.10Å | |
| C46 | H65 | sing | 1.09Å | 1.10Å | |
| C46 | H66 | sing | 1.09Å | 1.10Å | |
| C46 | H67 | sing | 1.09Å | 1.10Å | |
| N13 | C47 | sing | 1.48Å | 1.46Å | |
| N13 | C51 | sing | 1.46Å | 1.48Å | |
| C47 | C48 | sing | 1.51Å | 1.53Å | |
| C47 | C49 | sing | 1.53Å | 1.54Å | |
| C47 | H68 | sing | 1.09Å | 1.10Å | |
| C48 | O14 | doub | 1.21Å | 1.24Å | |
| C49 | C50 | sing | 1.54Å | 1.49Å | |
| C49 | H69 | sing | 1.09Å | 1.10Å | |
| C49 | H70 | sing | 1.09Å | 1.10Å | |
| C50 | C51 | sing | 1.54Å | 1.50Å | |
| C50 | H71 | sing | 1.09Å | 1.10Å | |
| C50 | H72 | sing | 1.09Å | 1.10Å | |
| C51 | H73 | sing | 1.09Å | 1.10Å | |
| C51 | H74 | sing | 1.09Å | 1.10Å | |
| N14 | C52 | sing | 1.46Å | 1.46Å | |
| N14 | H75 | sing | 0.97Å | 1.00Å | |
| C52 | C53 | sing | 1.51Å | 1.53Å | |
| C52 | C54 | sing | 1.53Å | 1.53Å | |
| C52 | H76 | sing | 1.09Å | 1.10Å | |
| C53 | O15 | doub | 1.21Å | 1.26Å | |
| C54 | S3 | sing | 1.81Å | 1.81Å | |
| C54 | H77 | sing | 1.09Å | 1.10Å | |
| C54 | H78 | sing | 1.09Å | 1.10Å | |
| N15 | C55 | sing | 1.46Å | 1.46Å | |
| N15 | H79 | sing | 0.97Å | 1.00Å | |
| C55 | C56 | sing | 1.51Å | 1.52Å | |
| C55 | C57 | sing | 1.53Å | 1.53Å | |
| C55 | H80 | sing | 1.09Å | 1.10Å | |
| C56 | O16 | doub | 1.21Å | 1.24Å | |
| C57 | C58 | sing | 1.53Å | 1.52Å | |
| C57 | H81 | sing | 1.09Å | 1.10Å | |
| C57 | H82 | sing | 1.09Å | 1.10Å | |
| C58 | C59 | sing | 1.53Å | 1.52Å | |
| C58 | C60 | sing | 1.53Å | 1.52Å | |
| C58 | H83 | sing | 1.09Å | 1.10Å | |
| C59 | H84 | sing | 1.09Å | 1.10Å | |
| C59 | H85 | sing | 1.09Å | 1.10Å | |
| C59 | H86 | sing | 1.09Å | 1.10Å | |
| C60 | H87 | sing | 1.09Å | 1.10Å | |
| C60 | H88 | sing | 1.09Å | 1.10Å | |
| C60 | H89 | sing | 1.09Å | 1.10Å | |
| N16 | H90 | sing | 0.97Å | 1.00Å | |
| N16 | H91 | sing | 0.97Å | 1.00Å | |
| C72 | C71 | sing | 1.51Å | 1.49Å | |
| O18 | C67 | doub | 1.21Å | 1.22Å | |
| C71 | N19 | sing | 1.34Å | 1.43Å | |
| C71 | O19 | doub | 1.21Å | 1.23Å | |
| N19 | C63 | sing | 1.39Å | 1.43Å | |
| C67 | C70 | sing | 1.51Å | 1.49Å | |
| C67 | N18 | sing | 1.35Å | 1.42Å | |
| C64 | C63 | doub | 1.39Å | 1.39Å | Aromatic |
| C64 | C65 | sing | 1.38Å | 1.39Å | Aromatic |
| C63 | C62 | sing | 1.39Å | 1.40Å | Aromatic |
| N18 | C65 | sing | 1.40Å | 1.43Å | |
| C65 | C66 | doub | 1.39Å | 1.39Å | Aromatic |
| C62 | C61 | doub | 1.38Å | 1.39Å | Aromatic |
| C66 | C61 | sing | 1.39Å | 1.39Å | Aromatic |
| C61 | N17 | sing | 1.39Å | 1.44Å | |
| O17 | C68 | doub | 1.21Å | 1.23Å | |
| N17 | C68 | sing | 1.34Å | 1.43Å | |
| C68 | C69 | sing | 1.51Å | 1.49Å | |
| C62 | H92 | sing | 1.08Å | 1.08Å | |
| C64 | H93 | sing | 1.08Å | 1.08Å | |
| C66 | H94 | sing | 1.08Å | 1.08Å | |
| N17 | H95 | sing | 0.98Å | 1.00Å | |
| N18 | H96 | sing | 0.97Å | 1.00Å | |
| C69 | H97 | sing | 1.09Å | 1.10Å | |
| C69 | H98 | sing | 1.09Å | 1.10Å | |
| C70 | H99 | sing | 1.09Å | 1.10Å | |
| C70 | H100 | sing | 1.09Å | 1.10Å | |
| N19 | H101 | sing | 0.97Å | 1.00Å | |
| C72 | H102 | sing | 1.09Å | 1.10Å | |
| C72 | H103 | sing | 1.09Å | 1.10Å | |
| C2 | N2 | sing | 1.35Å | 1.33Å | |
| C4 | N3 | sing | 1.35Å | 1.33Å | |
| C7 | N5 | sing | 1.33Å | 1.33Å | |
| C12 | N6 | sing | 1.35Å | 1.33Å | |
| C17 | N8 | sing | 1.34Å | 1.33Å | |
| C21 | N9 | sing | 1.35Å | 1.33Å | |
| C30 | N10 | sing | 1.35Å | 1.35Å | |
| C33 | N11 | sing | 1.35Å | 1.34Å | |
| C38 | N12 | sing | 1.35Å | 1.33Å | |
| C43 | N13 | sing | 1.34Å | 1.35Å | |
| C48 | N14 | sing | 1.35Å | 1.33Å | |
| C53 | N15 | sing | 1.35Å | 1.33Å | |
| C56 | N16 | sing | 1.35Å | 1.33Å | |
| S1 | C69 | sing | 1.82Å | 1.88Å | |
| S2 | C70 | sing | 1.82Å | 1.81Å | |
| S3 | C72 | sing | 1.81Å | 1.82Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | H1 | 109.5° | 111.0° |
| C1 | N1 | H2 | 109.5° | 111.0° |
| N1 | C1 | C2 | 111.4° | 109.4° |
| N1 | C1 | H3 | 109.0° | 109.5° |
| N1 | C1 | H4 | 109.0° | 109.5° |
| H1 | N1 | H2 | 109.5° | 111.0° |
| C2 | C1 | H3 | 109.0° | 109.5° |
| C2 | C1 | H4 | 109.0° | 109.5° |
| C1 | C2 | O1 | 120.5° | 120.1° |
| C1 | C2 | N2 | 116.5° | 120.0° |
| H3 | C1 | H4 | 109.5° | 109.5° |
| O1 | C2 | N2 | 123.1° | 120.0° |
| C3 | N2 | H5 | 119.2° | 120.0° |
| N2 | C3 | C4 | 112.0° | 109.6° |
| N2 | C3 | C5 | 109.8° | 108.8° |
| N2 | C3 | H6 | 108.3° | 109.3° |
| C3 | N2 | C2 | 121.6° | 120.0° |
| H5 | N2 | C2 | 119.2° | 120.0° |
| C4 | C3 | C5 | 111.7° | 109.9° |
| C4 | C3 | H6 | 107.4° | 109.8° |
| C3 | C4 | O2 | 121.0° | 119.4° |
| C3 | C4 | N3 | 115.7° | 120.9° |
| C5 | C3 | H6 | 107.4° | 109.5° |
| C3 | C5 | S1 | 112.1° | 109.2° |
| C3 | C5 | H7 | 108.8° | 109.5° |
| C3 | C5 | H8 | 108.8° | 109.9° |
| O2 | C4 | N3 | 123.3° | 119.8° |
| S1 | C5 | H7 | 108.8° | 109.3° |
| S1 | C5 | H8 | 108.8° | 109.5° |
| C5 | S1 | C69 | 134.8° | 103.2° |
| H7 | C5 | H8 | 109.4° | 109.4° |
| C6 | N3 | H9 | 119.1° | 119.5° |
| N3 | C6 | C7 | 110.3° | 109.6° |
| N3 | C6 | C8 | 110.9° | 107.8° |
| N3 | C6 | H10 | 109.2° | 107.8° |
| C6 | N3 | C4 | 121.9° | 119.7° |
| H9 | N3 | C4 | 119.0° | 120.8° |
| C7 | C6 | C8 | 109.6° | 110.4° |
| C7 | C6 | H10 | 108.4° | 111.1° |
| C6 | C7 | O3 | 120.7° | 116.7° |
| C6 | C7 | N5 | 116.8° | 126.9° |
| C8 | C6 | H10 | 108.3° | 110.0° |
| C6 | C8 | C9 | 113.8° | 109.5° |
| C6 | C8 | H11 | 108.4° | 109.5° |
| C6 | C8 | H12 | 108.4° | 109.5° |
| O3 | C7 | N5 | 122.5° | 116.4° |
| C9 | C8 | H11 | 108.4° | 109.5° |
| C9 | C8 | H12 | 108.4° | 109.4° |
| C8 | C9 | C10 | 114.6° | 109.5° |
| C8 | C9 | H13 | 108.2° | 109.5° |
| C8 | C9 | H14 | 108.2° | 109.5° |
| H11 | C8 | H12 | 109.4° | 109.5° |
| C10 | C9 | H13 | 108.2° | 109.5° |
| C10 | C9 | H14 | 108.2° | 109.5° |
| C9 | C10 | O4 | 119.8° | 120.0° |
| C9 | C10 | N4 | 117.8° | 120.0° |
| H13 | C9 | H14 | 109.4° | 109.5° |
| O4 | C10 | N4 | 122.4° | 120.0° |
| C10 | N4 | H15 | 120.0° | 120.0° |
| C10 | N4 | H16 | 120.0° | 120.1° |
| H15 | N4 | H16 | 120.0° | 120.0° |
| C11 | N5 | H17 | 119.5° | 115.5° |
| N5 | C11 | C12 | 109.4° | 111.7° |
| N5 | C11 | C13 | 111.8° | 112.5° |
| N5 | C11 | H18 | 108.4° | 107.5° |
| C11 | N5 | C7 | 120.9° | 129.6° |
| H17 | N5 | C7 | 119.5° | 114.9° |
| C12 | C11 | C13 | 112.1° | 111.1° |
| C12 | C11 | H18 | 107.5° | 106.8° |
| C11 | C12 | O5 | 121.3° | 119.4° |
| C11 | C12 | N6 | 115.2° | 120.7° |
| C13 | C11 | H18 | 107.4° | 107.0° |
| C11 | C13 | C14 | 110.8° | 109.5° |
| C11 | C13 | C15 | 109.7° | 109.5° |
| C11 | C13 | H19 | 108.7° | 109.5° |
| O5 | C12 | N6 | 123.5° | 119.9° |
| C14 | C13 | C15 | 109.9° | 109.5° |
| C14 | C13 | H19 | 108.8° | 109.5° |
| C13 | C14 | H20 | 109.5° | 109.5° |
| C13 | C14 | H21 | 109.4° | 109.5° |
| C13 | C14 | H22 | 109.5° | 109.5° |
| C15 | C13 | H19 | 108.9° | 109.4° |
| C13 | C15 | H23 | 109.5° | 109.5° |
| C13 | C15 | H24 | 109.5° | 109.5° |
| C13 | C15 | H25 | 109.5° | 109.4° |
| H20 | C14 | H21 | 109.5° | 109.5° |
| H20 | C14 | H22 | 109.5° | 109.5° |
| H21 | C14 | H22 | 109.5° | 109.4° |
| H23 | C15 | H24 | 109.5° | 109.5° |
| H23 | C15 | H25 | 109.5° | 109.4° |
| H24 | C15 | H25 | 109.5° | 109.5° |
| C16 | N6 | H26 | 118.2° | 119.0° |
| N6 | C16 | C17 | 110.8° | 109.2° |
| N6 | C16 | C18 | 110.4° | 108.8° |
| N6 | C16 | H27 | 110.4° | 109.6° |
| C16 | N6 | C12 | 123.5° | 120.8° |
| H26 | N6 | C12 | 118.2° | 120.2° |
| C17 | C16 | C18 | 106.0° | 109.0° |
| C17 | C16 | H27 | 109.6° | 110.3° |
| C16 | C17 | O6 | 120.7° | 118.5° |
| C16 | C17 | N8 | 115.9° | 123.2° |
| C18 | C16 | H27 | 109.5° | 109.9° |
| C16 | C18 | C19 | 113.0° | 109.5° |
| C16 | C18 | H28 | 108.6° | 109.5° |
| C16 | C18 | H29 | 108.6° | 109.5° |
| O6 | C17 | N8 | 123.4° | 118.3° |
| C19 | C18 | H28 | 108.6° | 109.5° |
| C19 | C18 | H29 | 108.6° | 109.5° |
| C18 | C19 | O7 | 121.0° | 120.0° |
| C18 | C19 | N7 | 116.0° | 120.0° |
| H28 | C18 | H29 | 109.5° | 109.5° |
| O7 | C19 | N7 | 123.0° | 120.0° |
| C19 | N7 | H30 | 120.0° | 120.0° |
| C19 | N7 | H31 | 120.0° | 120.0° |
| H30 | N7 | H31 | 120.0° | 120.0° |
| C20 | N8 | H32 | 119.2° | 118.1° |
| N8 | C20 | C21 | 108.9° | 109.0° |
| N8 | C20 | C22 | 111.6° | 109.6° |
| N8 | C20 | H33 | 109.6° | 110.3° |
| C20 | N8 | C17 | 121.6° | 124.1° |
| H32 | N8 | C17 | 119.2° | 117.8° |
| C21 | C20 | C22 | 109.6° | 108.3° |
| C21 | C20 | H33 | 108.7° | 109.7° |
| C20 | C21 | O8 | 120.8° | 119.5° |
| C20 | C21 | N9 | 115.8° | 120.8° |
| C22 | C20 | H33 | 108.4° | 109.9° |
| C20 | C22 | C23 | 112.8° | 109.5° |
| C20 | C22 | H34 | 108.6° | 109.5° |
| C20 | C22 | H35 | 108.6° | 109.5° |
| O8 | C21 | N9 | 123.4° | 119.6° |
| C23 | C22 | H34 | 108.6° | 109.5° |
| C23 | C22 | H35 | 108.6° | 109.5° |
| C22 | C23 | C24 | 121.2° | 120.0° |
| C22 | C23 | C25 | 120.9° | 120.0° |
| H34 | C22 | H35 | 109.5° | 109.4° |
| C24 | C23 | C25 | 118.0° | 120.1° |
| C23 | C24 | C26 | 120.7° | 120.1° |
| C23 | C24 | H36 | 119.6° | 119.9° |
| C23 | C25 | C27 | 121.7° | 120.1° |
| C23 | C25 | H37 | 119.1° | 119.9° |
| C26 | C24 | H36 | 119.6° | 120.0° |
| C24 | C26 | C28 | 119.9° | 119.9° |
| C24 | C26 | H38 | 120.0° | 120.0° |
| C27 | C25 | H37 | 119.2° | 120.0° |
| C25 | C27 | C28 | 119.4° | 119.9° |
| C25 | C27 | H39 | 120.3° | 120.1° |
| C28 | C26 | H38 | 120.1° | 120.0° |
| C26 | C28 | C27 | 120.3° | 119.9° |
| C26 | C28 | O9 | 121.1° | 120.0° |
| C28 | C27 | H39 | 120.3° | 120.0° |
| C27 | C28 | O9 | 118.7° | 120.1° |
| C28 | O9 | H40 | 109.5° | 114.0° |
| C29 | N9 | H41 | 119.0° | 120.3° |
| N9 | C29 | C30 | 109.1° | 109.9° |
| N9 | C29 | C31 | 111.0° | 110.7° |
| N9 | C29 | H42 | 109.6° | 108.9° |
| C29 | N9 | C21 | 122.1° | 119.7° |
| H41 | N9 | C21 | 119.0° | 120.0° |
| C30 | C29 | C31 | 109.8° | 109.3° |
| C30 | C29 | H42 | 108.8° | 108.9° |
| C29 | C30 | O10 | 119.2° | 120.2° |
| C29 | C30 | N10 | 117.6° | 119.5° |
| C31 | C29 | H42 | 108.5° | 109.0° |
| C29 | C31 | S2 | 116.5° | 109.9° |
| C29 | C31 | H43 | 107.7° | 109.5° |
| C29 | C31 | H44 | 107.7° | 109.4° |
| O10 | C30 | N10 | 123.2° | 120.3° |
| S2 | C31 | H43 | 107.7° | 109.5° |
| S2 | C31 | H44 | 107.7° | 109.4° |
| C31 | S2 | C70 | 104.4° | 102.8° |
| H43 | C31 | H44 | 109.5° | 109.0° |
| C32 | N10 | C36 | 110.9° | 108.8° |
| N10 | C32 | C33 | 115.1° | 110.8° |
| N10 | C32 | C34 | 102.6° | 108.1° |
| N10 | C32 | H45 | 109.9° | 109.3° |
| C32 | N10 | C30 | 121.0° | 126.4° |
| N10 | C36 | C35 | 103.4° | 107.2° |
| N10 | C36 | H50 | 111.0° | 110.0° |
| N10 | C36 | H51 | 110.9° | 109.5° |
| C36 | N10 | C30 | 127.9° | 124.9° |
| C33 | C32 | C34 | 110.6° | 110.0° |
| C33 | C32 | H45 | 109.1° | 109.1° |
| C32 | C33 | O11 | 120.4° | 119.8° |
| C32 | C33 | N11 | 117.2° | 119.5° |
| C34 | C32 | H45 | 109.2° | 109.5° |
| C32 | C34 | C35 | 103.2° | 106.2° |
| C32 | C34 | H46 | 111.0° | 110.0° |
| C32 | C34 | H47 | 111.0° | 110.0° |
| O11 | C33 | N11 | 122.4° | 120.7° |
| C35 | C34 | H46 | 111.0° | 110.0° |
| C35 | C34 | H47 | 111.0° | 110.2° |
| C34 | C35 | C36 | 105.5° | 105.0° |
| C34 | C35 | H48 | 110.5° | 110.2° |
| C34 | C35 | H49 | 110.5° | 110.3° |
| H46 | C34 | H47 | 109.5° | 110.3° |
| C36 | C35 | H48 | 110.5° | 110.2° |
| C36 | C35 | H49 | 110.5° | 110.5° |
| C35 | C36 | H50 | 111.0° | 109.9° |
| C35 | C36 | H51 | 111.0° | 109.8° |
| H48 | C35 | H49 | 109.5° | 110.5° |
| H50 | C36 | H51 | 109.5° | 110.4° |
| C37 | N11 | C41 | 111.7° | 107.7° |
| N11 | C37 | C38 | 114.9° | 111.8° |
| N11 | C37 | C39 | 103.4° | 107.3° |
| N11 | C37 | H52 | 109.7° | 109.1° |
| C37 | N11 | C33 | 120.3° | 128.1° |
| N11 | C41 | C40 | 103.0° | 105.9° |
| N11 | C41 | H57 | 111.1° | 109.5° |
| N11 | C41 | H58 | 111.1° | 110.6° |
| C41 | N11 | C33 | 127.6° | 124.2° |
| C38 | C37 | C39 | 111.1° | 109.1° |
| C38 | C37 | H52 | 108.8° | 110.3° |
| C37 | C38 | O12 | 120.9° | 119.6° |
| C37 | C38 | N12 | 114.5° | 121.6° |
| C39 | C37 | H52 | 108.9° | 109.2° |
| C37 | C39 | C40 | 104.2° | 105.9° |
| C37 | C39 | H53 | 110.8° | 109.8° |
| C37 | C39 | H54 | 110.8° | 110.3° |
| O12 | C38 | N12 | 124.6° | 118.7° |
| C40 | C39 | H53 | 110.8° | 110.0° |
| C40 | C39 | H54 | 110.8° | 110.0° |
| C39 | C40 | C41 | 105.8° | 104.9° |
| C39 | C40 | H55 | 110.4° | 110.1° |
| C39 | C40 | H56 | 110.4° | 110.6° |
| H53 | C39 | H54 | 109.4° | 110.8° |
| C41 | C40 | H55 | 110.4° | 109.9° |
| C41 | C40 | H56 | 110.4° | 110.5° |
| C40 | C41 | H57 | 111.0° | 109.9° |
| C40 | C41 | H58 | 111.1° | 110.1° |
| H55 | C40 | H56 | 109.5° | 110.8° |
| H57 | C41 | H58 | 109.5° | 110.6° |
| C42 | N12 | H59 | 117.7° | 119.4° |
| N12 | C42 | C43 | 108.6° | 110.8° |
| N12 | C42 | C44 | 109.1° | 111.6° |
| N12 | C42 | H60 | 109.9° | 107.6° |
| C42 | N12 | C38 | 124.6° | 122.1° |
| H59 | N12 | C38 | 117.7° | 118.5° |
| C43 | C42 | C44 | 111.6° | 111.4° |
| C43 | C42 | H60 | 108.8° | 107.4° |
| C42 | C43 | O13 | 120.3° | 117.6° |
| C42 | C43 | N13 | 118.1° | 125.6° |
| C44 | C42 | H60 | 108.8° | 107.9° |
| C42 | C44 | C45 | 111.8° | 109.5° |
| C42 | C44 | C46 | 109.5° | 109.5° |
| C42 | C44 | H61 | 108.0° | 109.5° |
| O13 | C43 | N13 | 121.5° | 116.8° |
| C45 | C44 | C46 | 110.8° | 109.4° |
| C45 | C44 | H61 | 108.3° | 109.5° |
| C44 | C45 | H62 | 109.5° | 109.5° |
| C44 | C45 | H63 | 109.5° | 109.5° |
| C44 | C45 | H64 | 109.5° | 109.4° |
| C46 | C44 | H61 | 108.3° | 109.5° |
| C44 | C46 | H65 | 109.5° | 109.5° |
| C44 | C46 | H66 | 109.4° | 109.5° |
| C44 | C46 | H67 | 109.4° | 109.5° |
| H62 | C45 | H63 | 109.5° | 109.4° |
| H62 | C45 | H64 | 109.5° | 109.5° |
| H63 | C45 | H64 | 109.5° | 109.5° |
| H65 | C46 | H66 | 109.5° | 109.5° |
| H65 | C46 | H67 | 109.5° | 109.4° |
| H66 | C46 | H67 | 109.5° | 109.5° |
| C47 | N13 | C51 | 111.7° | 108.7° |
| N13 | C47 | C48 | 114.1° | 109.3° |
| N13 | C47 | C49 | 103.1° | 107.4° |
| N13 | C47 | H68 | 110.1° | 109.8° |
| C47 | N13 | C43 | 117.2° | 122.0° |
| N13 | C51 | C50 | 103.5° | 108.7° |
| N13 | C51 | H73 | 110.9° | 110.5° |
| N13 | C51 | H74 | 110.9° | 110.6° |
| C51 | N13 | C43 | 130.6° | 129.4° |
| C48 | C47 | C49 | 111.0° | 109.2° |
| C48 | C47 | H68 | 109.2° | 110.7° |
| C47 | C48 | O14 | 120.9° | 119.7° |
| C47 | C48 | N14 | 115.8° | 119.7° |
| C49 | C47 | H68 | 109.1° | 110.3° |
| C47 | C49 | C50 | 104.1° | 104.2° |
| C47 | C49 | H69 | 110.8° | 110.5° |
| C47 | C49 | H70 | 110.8° | 110.4° |
| O14 | C48 | N14 | 123.3° | 120.7° |
| C50 | C49 | H69 | 110.8° | 110.6° |
| C50 | C49 | H70 | 110.8° | 109.9° |
| C49 | C50 | C51 | 105.3° | 104.5° |
| C49 | C50 | H71 | 110.5° | 110.3° |
| C49 | C50 | H72 | 110.5° | 110.2° |
| H69 | C49 | H70 | 109.5° | 111.0° |
| C51 | C50 | H71 | 110.5° | 110.6° |
| C51 | C50 | H72 | 110.5° | 110.1° |
| C50 | C51 | H73 | 111.0° | 107.3° |
| C50 | C51 | H74 | 110.9° | 109.7° |
| H71 | C50 | H72 | 109.5° | 110.9° |
| H73 | C51 | H74 | 109.5° | 110.0° |
| C52 | N14 | H75 | 119.1° | 119.8° |
| N14 | C52 | C53 | 113.7° | 109.2° |
| N14 | C52 | C54 | 110.2° | 109.6° |
| N14 | C52 | H76 | 108.1° | 109.8° |
| C52 | N14 | C48 | 121.8° | 120.3° |
| H75 | N14 | C48 | 119.1° | 119.9° |
| C53 | C52 | C54 | 110.2° | 109.5° |
| C53 | C52 | H76 | 107.2° | 109.4° |
| C52 | C53 | O15 | 121.5° | 120.0° |
| C52 | C53 | N15 | 114.9° | 120.0° |
| C54 | C52 | H76 | 107.2° | 109.4° |
| C52 | C54 | S3 | 115.3° | 109.8° |
| C52 | C54 | H77 | 108.0° | 109.3° |
| C52 | C54 | H78 | 108.0° | 109.5° |
| O15 | C53 | N15 | 123.7° | 120.0° |
| S3 | C54 | H77 | 108.0° | 109.3° |
| S3 | C54 | H78 | 108.0° | 109.5° |
| C54 | S3 | C72 | 102.3° | 103.2° |
| H77 | C54 | H78 | 109.5° | 109.5° |
| C55 | N15 | H79 | 118.1° | 120.0° |
| N15 | C55 | C56 | 110.8° | 109.5° |
| N15 | C55 | C57 | 111.2° | 109.5° |
| N15 | C55 | H80 | 109.3° | 109.5° |
| C55 | N15 | C53 | 123.9° | 120.0° |
| H79 | N15 | C53 | 118.1° | 120.0° |
| C56 | C55 | C57 | 108.7° | 109.4° |
| C56 | C55 | H80 | 108.5° | 109.5° |
| C55 | C56 | O16 | 120.4° | 120.0° |
| C55 | C56 | N16 | 116.5° | 120.0° |
| C57 | C55 | H80 | 108.3° | 109.5° |
| C55 | C57 | C58 | 117.8° | 109.4° |
| C55 | C57 | H81 | 107.3° | 109.4° |
| C55 | C57 | H82 | 107.3° | 109.5° |
| O16 | C56 | N16 | 123.1° | 119.9° |
| C58 | C57 | H81 | 107.4° | 109.5° |
| C58 | C57 | H82 | 107.4° | 109.5° |
| C57 | C58 | C59 | 110.1° | 109.5° |
| C57 | C58 | C60 | 111.2° | 109.4° |
| C57 | C58 | H83 | 108.2° | 109.5° |
| H81 | C57 | H82 | 109.4° | 109.6° |
| C59 | C58 | C60 | 110.6° | 109.5° |
| C59 | C58 | H83 | 108.3° | 109.5° |
| C58 | C59 | H84 | 109.5° | 109.5° |
| C58 | C59 | H85 | 109.5° | 109.5° |
| C58 | C59 | H86 | 109.5° | 109.5° |
| C60 | C58 | H83 | 108.3° | 109.4° |
| C58 | C60 | H87 | 109.5° | 109.5° |
| C58 | C60 | H88 | 109.5° | 109.4° |
| C58 | C60 | H89 | 109.5° | 109.5° |
| H84 | C59 | H85 | 109.5° | 109.5° |
| H84 | C59 | H86 | 109.4° | 109.4° |
| H85 | C59 | H86 | 109.5° | 109.5° |
| H87 | C60 | H88 | 109.5° | 109.5° |
| H87 | C60 | H89 | 109.5° | 109.5° |
| H88 | C60 | H89 | 109.5° | 109.4° |
| H90 | N16 | H91 | 120.0° | 119.9° |
| H90 | N16 | C56 | 120.0° | 120.0° |
| H91 | N16 | C56 | 120.0° | 120.1° |
| C72 | C71 | N19 | 117.2° | 120.6° |
| C72 | C71 | O19 | 119.4° | 118.9° |
| C71 | C72 | H102 | 109.7° | 109.4° |
| C71 | C72 | H103 | 109.6° | 109.2° |
| C71 | C72 | S3 | 108.6° | 109.9° |
| O18 | C67 | C70 | 120.7° | 119.2° |
| O18 | C67 | N18 | 123.2° | 120.7° |
| N19 | C71 | O19 | 123.4° | 120.5° |
| C71 | N19 | C63 | 127.0° | 122.1° |
| C71 | N19 | H101 | 116.4° | 118.6° |
| N19 | C63 | C64 | 115.2° | 120.8° |
| N19 | C63 | C62 | 123.2° | 119.7° |
| C63 | N19 | H101 | 116.5° | 119.3° |
| C70 | C67 | N18 | 116.1° | 120.2° |
| C67 | C70 | H99 | 109.1° | 109.6° |
| C67 | C70 | H100 | 109.1° | 109.6° |
| C67 | C70 | S2 | 110.8° | 108.9° |
| C67 | N18 | C65 | 126.7° | 120.0° |
| C67 | N18 | H96 | 116.7° | 119.4° |
| C63 | C64 | C65 | 119.3° | 120.4° |
| C64 | C63 | C62 | 121.5° | 119.6° |
| C63 | C64 | H93 | 120.3° | 120.0° |
| C64 | C65 | N18 | 121.3° | 121.3° |
| C64 | C65 | C66 | 119.9° | 119.9° |
| C65 | C64 | H93 | 120.4° | 119.6° |
| C63 | C62 | C61 | 118.7° | 120.5° |
| C63 | C62 | H92 | 120.6° | 118.5° |
| N18 | C65 | C66 | 118.4° | 118.8° |
| C65 | N18 | H96 | 116.6° | 120.5° |
| C65 | C66 | C61 | 120.4° | 120.2° |
| C65 | C66 | H94 | 119.8° | 120.1° |
| C62 | C61 | C66 | 120.1° | 119.5° |
| C62 | C61 | N17 | 124.1° | 122.7° |
| C61 | C62 | H92 | 120.6° | 121.0° |
| C66 | C61 | N17 | 115.8° | 117.8° |
| C61 | C66 | H94 | 119.8° | 119.8° |
| C61 | N17 | C68 | 128.6° | 123.9° |
| C61 | N17 | H95 | 115.7° | 118.0° |
| O17 | C68 | N17 | 124.3° | 122.0° |
| O17 | C68 | C69 | 119.8° | 119.3° |
| N17 | C68 | C69 | 115.8° | 118.7° |
| C68 | N17 | H95 | 115.7° | 118.1° |
| C68 | C69 | H97 | 113.6° | 109.2° |
| C68 | C69 | H98 | 113.6° | 109.4° |
| C68 | C69 | S1 | 92.0° | 109.1° |
| H97 | C69 | H98 | 109.5° | 110.0° |
| H97 | C69 | S1 | 113.6° | 109.5° |
| H98 | C69 | S1 | 113.7° | 109.7° |
| H99 | C70 | H100 | 109.5° | 109.6° |
| H99 | C70 | S2 | 109.1° | 109.6° |
| H100 | C70 | S2 | 109.1° | 109.5° |
| H102 | C72 | H103 | 109.5° | 109.5° |
| H102 | C72 | S3 | 109.7° | 109.5° |
| H103 | C72 | S3 | 109.7° | 109.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | H1 | H2 | 120.0° | 124.0° |
| N1 | C1 | C2 | H3 | 120.3° | 120.0° |
| N1 | C1 | C2 | H4 | 120.3° | 120.0° |
| N1 | C1 | H3 | H4 | 119.1° | 120.0° |
| N1 | C1 | C2 | O1 | 30.3° | 0.0° |
| N1 | C1 | C2 | N2 | 149.4° | 180.0° |
| H1 | N1 | C1 | C2 | 180.0° | 180.0° |
| H1 | N1 | C1 | H3 | 59.7° | 60.0° |
| H1 | N1 | C1 | H4 | 59.7° | 60.0° |
| H2 | N1 | C1 | C2 | 60.0° | 56.1° |
| H2 | N1 | C1 | H3 | 60.3° | 63.9° |
| H2 | N1 | C1 | H4 | 179.7° | 176.1° |
| C2 | C1 | H3 | H4 | 119.2° | 120.0° |
| C1 | C2 | O1 | N2 | 179.6° | 180.0° |
| C1 | C2 | N2 | C3 | 179.5° | 180.0° |
| C1 | C2 | N2 | H5 | 0.5° | 0.0° |
| H3 | C1 | C2 | O1 | 90.0° | 120.0° |
| H3 | C1 | C2 | N2 | 90.4° | 59.9° |
| H4 | C1 | C2 | O1 | 150.6° | 120.0° |
| H4 | C1 | C2 | N2 | 29.1° | 60.0° |
| O1 | C2 | N2 | C3 | 0.9° | 0.0° |
| O1 | C2 | N2 | H5 | 179.1° | 180.0° |
| C3 | N2 | H5 | C2 | 180.0° | 180.0° |
| N2 | C3 | C4 | C5 | 123.7° | 119.5° |
| N2 | C3 | C4 | H6 | 118.8° | 120.1° |
| N2 | C3 | C5 | H6 | 117.5° | 119.3° |
| N2 | C3 | C4 | O2 | 133.1° | 146.6° |
| N2 | C3 | C5 | S1 | 79.2° | 37.3° |
| N2 | C3 | C5 | H7 | 41.2° | 82.4° |
| N2 | C3 | C5 | H8 | 160.4° | 157.4° |
| N2 | C3 | C4 | N3 | 48.2° | 33.9° |
| H5 | N2 | C3 | C4 | 51.1° | 95.0° |
| H5 | N2 | C3 | C5 | 73.6° | 25.1° |
| H5 | N2 | C3 | H6 | 169.4° | 144.6° |
| C4 | C3 | C5 | H6 | 117.6° | 120.7° |
| C3 | C4 | O2 | N3 | 178.6° | 179.4° |
| C4 | C3 | C5 | S1 | 155.9° | 157.3° |
| C4 | C3 | C5 | H7 | 83.7° | 37.6° |
| C4 | C3 | C5 | H8 | 35.5° | 82.7° |
| C3 | C4 | N3 | C6 | 172.7° | 170.6° |
| C3 | C4 | N3 | H9 | 7.3° | 9.8° |
| C4 | C3 | N2 | C2 | 128.9° | 85.0° |
| C5 | C3 | C4 | O2 | 9.4° | 27.2° |
| C3 | C5 | S1 | H7 | 120.4° | 119.8° |
| C3 | C5 | S1 | H8 | 120.4° | 120.3° |
| C3 | C5 | H7 | H8 | 118.8° | 120.5° |
| C5 | C3 | N2 | C2 | 106.4° | 154.9° |
| C5 | C3 | C4 | N3 | 171.9° | 153.4° |
| C3 | C5 | S1 | C69 | 54.0° | 174.6° |
| H6 | C3 | C4 | O2 | 108.2° | 93.3° |
| H6 | C3 | C5 | S1 | 38.3° | 82.0° |
| H6 | C3 | C5 | H7 | 158.7° | 158.3° |
| H6 | C3 | C5 | H8 | 82.1° | 38.0° |
| H6 | C3 | N2 | C2 | 10.6° | 35.4° |
| H6 | C3 | C4 | N3 | 70.5° | 86.1° |
| O2 | C4 | N3 | C6 | 5.9° | 10.0° |
| O2 | C4 | N3 | H9 | 174.1° | 169.6° |
| S1 | C5 | H7 | H8 | 118.8° | 119.9° |
| C5 | S1 | C69 | C68 | 116.8° | 89.7° |
| C5 | S1 | C69 | H97 | 126.3° | 29.7° |
| C5 | S1 | C69 | H98 | 0.1° | 150.4° |
| H7 | C5 | S1 | C69 | 174.4° | 65.7° |
| H8 | C5 | S1 | C69 | 66.4° | 54.2° |
| C6 | N3 | H9 | C4 | 180.0° | 179.6° |
| N3 | C6 | C7 | C8 | 122.4° | 118.6° |
| N3 | C6 | C7 | H10 | 119.5° | 119.1° |
| N3 | C6 | C8 | H10 | 119.9° | 117.4° |
| N3 | C6 | C7 | O3 | 154.0° | 14.2° |
| N3 | C6 | C8 | C9 | 137.8° | 65.1° |
| N3 | C6 | C8 | H11 | 17.2° | 54.9° |
| N3 | C6 | C8 | H12 | 101.5° | 175.0° |
| N3 | C6 | C7 | N5 | 27.0° | 165.6° |
| H9 | N3 | C6 | C7 | 91.4° | 20.4° |
| H9 | N3 | C6 | C8 | 30.2° | 99.7° |
| H9 | N3 | C6 | H10 | 149.6° | 141.5° |
| C7 | C6 | C8 | H10 | 118.1° | 122.9° |
| C6 | C7 | O3 | N5 | 179.0° | 179.8° |
| C7 | C6 | C8 | C9 | 100.1° | 175.3° |
| C7 | C6 | C8 | H11 | 139.2° | 64.7° |
| C7 | C6 | C8 | H12 | 20.5° | 55.3° |
| C6 | C7 | N5 | C11 | 174.1° | 8.4° |
| C6 | C7 | N5 | H17 | 5.8° | 171.5° |
| C7 | C6 | N3 | C4 | 88.6° | 159.1° |
| C8 | C6 | C7 | O3 | 83.6° | 104.4° |
| C6 | C8 | C9 | H11 | 120.7° | 120.0° |
| C6 | C8 | C9 | H12 | 120.7° | 120.0° |
| C6 | C8 | H11 | H12 | 118.0° | 120.1° |
| C6 | C8 | C9 | C10 | 65.8° | 180.0° |
| C6 | C8 | C9 | H13 | 173.4° | 60.0° |
| C6 | C8 | C9 | H14 | 55.0° | 60.0° |
| C8 | C6 | N3 | C4 | 149.8° | 80.7° |
| C8 | C6 | C7 | N5 | 95.4° | 75.8° |
| H10 | C6 | C7 | O3 | 34.5° | 133.3° |
| H10 | C6 | C8 | C9 | 18.0° | 52.3° |
| H10 | C6 | C8 | H11 | 102.7° | 172.3° |
| H10 | C6 | C8 | H12 | 138.6° | 67.6° |
| H10 | C6 | N3 | C4 | 30.4° | 38.1° |
| H10 | C6 | C7 | N5 | 146.5° | 46.5° |
| O3 | C7 | N5 | C11 | 6.9° | 171.9° |
| O3 | C7 | N5 | H17 | 173.2° | 8.3° |
| C9 | C8 | H11 | H12 | 118.0° | 120.0° |
| C8 | C9 | C10 | H13 | 120.8° | 120.0° |
| C8 | C9 | C10 | H14 | 120.8° | 120.0° |
| C8 | C9 | H13 | H14 | 117.6° | 120.0° |
| C8 | C9 | C10 | O4 | 167.7° | 0.0° |
| C8 | C9 | C10 | N4 | 12.7° | 180.0° |
| H11 | C8 | C9 | C10 | 54.8° | 60.0° |
| H11 | C8 | C9 | H13 | 65.9° | 180.0° |
| H11 | C8 | C9 | H14 | 175.6° | 60.0° |
| H12 | C8 | C9 | C10 | 173.5° | 60.0° |
| H12 | C8 | C9 | H13 | 52.8° | 60.0° |
| H12 | C8 | C9 | H14 | 65.7° | 180.0° |
| C10 | C9 | H13 | H14 | 117.7° | 120.0° |
| C9 | C10 | O4 | N4 | 179.6° | 180.0° |
| C9 | C10 | N4 | H15 | 179.6° | 0.0° |
| C9 | C10 | N4 | H16 | 0.4° | 180.0° |
| H13 | C9 | C10 | O4 | 71.5° | 120.0° |
| H13 | C9 | C10 | N4 | 108.1° | 60.0° |
| H14 | C9 | C10 | O4 | 46.9° | 120.0° |
| H14 | C9 | C10 | N4 | 133.4° | 60.0° |
| O4 | C10 | N4 | H15 | 0.0° | 180.0° |
| O4 | C10 | N4 | H16 | 180.0° | 0.0° |
| C10 | N4 | H15 | H16 | 180.0° | 180.0° |
| C11 | N5 | H17 | C7 | 180.0° | 179.9° |
| N5 | C11 | C12 | C13 | 124.6° | 126.4° |
| N5 | C11 | C12 | H18 | 117.5° | 117.3° |
| N5 | C11 | C13 | H18 | 118.9° | 117.7° |
| N5 | C11 | C12 | O5 | 58.6° | 4.2° |
| N5 | C11 | C13 | C14 | 176.9° | 179.1° |
| N5 | C11 | C13 | C15 | 55.4° | 59.0° |
| N5 | C11 | C13 | H19 | 63.6° | 60.9° |
| N5 | C11 | C12 | N6 | 118.9° | 176.8° |
| H17 | N5 | C11 | C12 | 66.3° | 105.6° |
| H17 | N5 | C11 | C13 | 58.5° | 128.7° |
| H17 | N5 | C11 | H18 | 176.7° | 11.3° |
| C12 | C11 | C13 | H18 | 117.9° | 116.2° |
| C11 | C12 | O5 | N6 | 177.3° | 179.0° |
| C12 | C11 | C13 | C14 | 59.8° | 54.9° |
| C12 | C11 | C13 | C15 | 178.6° | 175.0° |
| C12 | C11 | C13 | H19 | 59.7° | 65.1° |
| C11 | C12 | N6 | C16 | 179.6° | 175.2° |
| C11 | C12 | N6 | H26 | 0.4° | 4.4° |
| C12 | C11 | N5 | C7 | 113.7° | 74.5° |
| C13 | C11 | C12 | O5 | 66.0° | 130.6° |
| C11 | C13 | C14 | C15 | 121.5° | 120.0° |
| C11 | C13 | C14 | H19 | 119.4° | 120.0° |
| C11 | C13 | C15 | H19 | 118.8° | 120.0° |
| C11 | C13 | C14 | H20 | 180.0° | 40.4° |
| C11 | C13 | C14 | H21 | 60.0° | 160.4° |
| C11 | C13 | C14 | H22 | 60.0° | 79.7° |
| C11 | C13 | C15 | H23 | 180.0° | 59.9° |
| C11 | C13 | C15 | H24 | 60.0° | 180.0° |
| C11 | C13 | C15 | H25 | 60.0° | 60.0° |
| C13 | C11 | N5 | C7 | 121.5° | 51.1° |
| C13 | C11 | C12 | N6 | 116.5° | 50.4° |
| H18 | C11 | C12 | O5 | 176.1° | 113.1° |
| H18 | C11 | C13 | C14 | 58.1° | 61.3° |
| H18 | C11 | C13 | C15 | 63.5° | 58.7° |
| H18 | C11 | C13 | H19 | 177.6° | 178.7° |
| H18 | C11 | N5 | C7 | 3.3° | 168.6° |
| H18 | C11 | C12 | N6 | 1.4° | 66.0° |
| O5 | C12 | N6 | C16 | 2.1° | 3.8° |
| O5 | C12 | N6 | H26 | 177.8° | 176.5° |
| C14 | C13 | C15 | H19 | 119.1° | 120.0° |
| C13 | C14 | H20 | H21 | 120.0° | 120.0° |
| C13 | C14 | H20 | H22 | 120.0° | 120.0° |
| C13 | C14 | H21 | H22 | 120.0° | 120.0° |
| C14 | C13 | C15 | H23 | 57.9° | 180.0° |
| C14 | C13 | C15 | H24 | 62.1° | 60.0° |
| C14 | C13 | C15 | H25 | 178.0° | 60.0° |
| C15 | C13 | C14 | H20 | 58.6° | 79.7° |
| C15 | C13 | C14 | H21 | 178.6° | 40.3° |
| C15 | C13 | C14 | H22 | 61.4° | 160.3° |
| C13 | C15 | H23 | H24 | 120.0° | 120.0° |
| C13 | C15 | H23 | H25 | 120.0° | 120.0° |
| C13 | C15 | H24 | H25 | 120.0° | 120.0° |
| H19 | C13 | C14 | H20 | 60.6° | 160.4° |
| H19 | C13 | C14 | H21 | 59.4° | 79.6° |
| H19 | C13 | C14 | H22 | 179.4° | 40.3° |
| H19 | C13 | C15 | H23 | 61.2° | 60.0° |
| H19 | C13 | C15 | H24 | 178.8° | 60.0° |
| H19 | C13 | C15 | H25 | 58.8° | 180.0° |
| H20 | C14 | H21 | H22 | 120.0° | 120.0° |
| H23 | C15 | H24 | H25 | 120.0° | 120.0° |
| C16 | N6 | H26 | C12 | 180.0° | 179.6° |
| N6 | C16 | C17 | C18 | 119.9° | 118.7° |
| N6 | C16 | C17 | H27 | 122.0° | 120.5° |
| N6 | C16 | C18 | H27 | 121.7° | 120.1° |
| N6 | C16 | C17 | O6 | 12.9° | 35.6° |
| N6 | C16 | C18 | C19 | 56.8° | 55.9° |
| N6 | C16 | C18 | H28 | 63.7° | 175.9° |
| N6 | C16 | C18 | H29 | 177.3° | 64.2° |
| N6 | C16 | C17 | N8 | 169.1° | 144.5° |
| H26 | N6 | C16 | C17 | 33.8° | 9.1° |
| H26 | N6 | C16 | C18 | 83.4° | 109.7° |
| H26 | N6 | C16 | H27 | 155.3° | 130.0° |
| C17 | C16 | C18 | H27 | 118.1° | 121.0° |
| C16 | C17 | O6 | N8 | 177.9° | 179.9° |
| C17 | C16 | C18 | C19 | 176.9° | 63.1° |
| C17 | C16 | C18 | H28 | 56.4° | 56.9° |
| C17 | C16 | C18 | H29 | 62.6° | 176.9° |
| C16 | C17 | N8 | C20 | 162.3° | 3.5° |
| C16 | C17 | N8 | H32 | 17.7° | 176.6° |
| C17 | C16 | N6 | C12 | 146.3° | 171.3° |
| C18 | C16 | C17 | O6 | 107.0° | 83.1° |
| C16 | C18 | C19 | H28 | 120.5° | 120.0° |
| C16 | C18 | C19 | H29 | 120.5° | 120.0° |
| C16 | C18 | H28 | H29 | 118.4° | 120.0° |
| C16 | C18 | C19 | O7 | 80.5° | 6.3° |
| C16 | C18 | C19 | N7 | 100.3° | 173.6° |
| C18 | C16 | N6 | C12 | 96.5° | 69.9° |
| C18 | C16 | C17 | N8 | 71.0° | 96.8° |
| H27 | C16 | C17 | O6 | 134.9° | 156.1° |
| H27 | C16 | C18 | C19 | 64.9° | 175.9° |
| H27 | C16 | C18 | H28 | 174.5° | 64.1° |
| H27 | C16 | C18 | H29 | 55.6° | 55.9° |
| H27 | C16 | N6 | C12 | 24.7° | 50.3° |
| H27 | C16 | C17 | N8 | 47.1° | 24.0° |
| O6 | C17 | N8 | C20 | 15.7° | 176.7° |
| O6 | C17 | N8 | H32 | 164.3° | 3.3° |
| C19 | C18 | H28 | H29 | 118.4° | 120.0° |
| C18 | C19 | O7 | N7 | 179.1° | 180.0° |
| C18 | C19 | N7 | H30 | 179.1° | 5.1° |
| C18 | C19 | N7 | H31 | 0.9° | 175.0° |
| H28 | C18 | C19 | O7 | 159.0° | 126.3° |
| H28 | C18 | C19 | N7 | 20.2° | 53.6° |
| H29 | C18 | C19 | O7 | 40.0° | 113.7° |
| H29 | C18 | C19 | N7 | 139.1° | 66.4° |
| O7 | C19 | N7 | H30 | 0.0° | 175.0° |
| O7 | C19 | N7 | H31 | 180.0° | 5.0° |
| C19 | N7 | H30 | H31 | 180.0° | 179.9° |
| C20 | N8 | H32 | C17 | 180.0° | 180.0° |
| N8 | C20 | C21 | C22 | 122.3° | 119.2° |
| N8 | C20 | C21 | H33 | 119.3° | 120.8° |
| N8 | C20 | C22 | H33 | 120.8° | 121.4° |
| N8 | C20 | C21 | O8 | 131.2° | 0.2° |
| N8 | C20 | C22 | C23 | 174.9° | 58.5° |
| N8 | C20 | C22 | H34 | 64.6° | 178.5° |
| N8 | C20 | C22 | H35 | 54.4° | 61.6° |
| N8 | C20 | C21 | N9 | 49.3° | 179.6° |
| H32 | N8 | C20 | C21 | 119.2° | 18.8° |
| H32 | N8 | C20 | C22 | 1.9° | 99.6° |
| H32 | N8 | C20 | H33 | 122.1° | 139.2° |
| C21 | C20 | C22 | H33 | 118.5° | 119.8° |
| C20 | C21 | O8 | N9 | 179.5° | 179.8° |
| C21 | C20 | C22 | C23 | 54.2° | 60.3° |
| C21 | C20 | C22 | H34 | 174.7° | 59.7° |
| C21 | C20 | C22 | H35 | 66.3° | 179.6° |
| C20 | C21 | N9 | C29 | 176.2° | 168.4° |
| C20 | C21 | N9 | H41 | 3.8° | 12.3° |
| C21 | C20 | N8 | C17 | 60.9° | 161.2° |
| C22 | C20 | C21 | O8 | 106.5° | 119.0° |
| C20 | C22 | C23 | H34 | 120.5° | 120.0° |
| C20 | C22 | C23 | H35 | 120.5° | 120.1° |
| C20 | C22 | H34 | H35 | 118.5° | 120.0° |
| C20 | C22 | C23 | C24 | 70.0° | 95.8° |
| C20 | C22 | C23 | C25 | 109.4° | 84.4° |
| C22 | C20 | N8 | C17 | 178.0° | 80.4° |
| C22 | C20 | C21 | N9 | 73.1° | 61.2° |
| H33 | C20 | C21 | O8 | 11.9° | 121.1° |
| H33 | C20 | C22 | C23 | 64.3° | 179.9° |
| H33 | C20 | C22 | H34 | 56.2° | 60.1° |
| H33 | C20 | C22 | H35 | 175.2° | 59.8° |
| H33 | C20 | N8 | C17 | 57.9° | 40.8° |
| H33 | C20 | C21 | N9 | 168.6° | 58.7° |
| O8 | C21 | N9 | C29 | 3.3° | 11.9° |
| O8 | C21 | N9 | H41 | 176.7° | 167.5° |
| C23 | C22 | H34 | H35 | 118.4° | 120.0° |
| C22 | C23 | C24 | C25 | 179.4° | 179.8° |
| C22 | C23 | C24 | C26 | 178.6° | 180.0° |
| C22 | C23 | C24 | H36 | 1.4° | 0.0° |
| C22 | C23 | C25 | C27 | 179.1° | 180.0° |
| C22 | C23 | C25 | H37 | 0.9° | 0.1° |
| H34 | C22 | C23 | C24 | 50.5° | 24.2° |
| H34 | C22 | C23 | C25 | 130.1° | 155.6° |
| H35 | C22 | C23 | C24 | 169.5° | 144.1° |
| H35 | C22 | C23 | C25 | 11.1° | 35.6° |
| C23 | C24 | C26 | H36 | 180.0° | 180.0° |
| C24 | C23 | C25 | C27 | 0.3° | 0.2° |
| C24 | C23 | C25 | H37 | 179.7° | 179.7° |
| C23 | C24 | C26 | C28 | 0.7° | 0.0° |
| C23 | C24 | C26 | H38 | 179.4° | 179.9° |
| C25 | C23 | C24 | C26 | 0.7° | 0.2° |
| C25 | C23 | C24 | H36 | 179.3° | 179.8° |
| C23 | C25 | C27 | H37 | 180.0° | 179.9° |
| C23 | C25 | C27 | C28 | 0.2° | 0.1° |
| C23 | C25 | C27 | H39 | 179.7° | 179.9° |
| C24 | C26 | C28 | H38 | 180.0° | 180.0° |
| C24 | C26 | C28 | C27 | 0.1° | 0.3° |
| C24 | C26 | C28 | O9 | 180.0° | 180.0° |
| H36 | C24 | C26 | C28 | 179.3° | 180.0° |
| H36 | C24 | C26 | H38 | 0.7° | 0.1° |
| C25 | C27 | C28 | C26 | 0.3° | 0.3° |
| C25 | C27 | C28 | H39 | 180.0° | 180.0° |
| C25 | C27 | C28 | O9 | 179.5° | 180.0° |
| H37 | C25 | C27 | C28 | 179.8° | 180.0° |
| H37 | C25 | C27 | H39 | 0.2° | 0.0° |
| C26 | C28 | C27 | O9 | 179.9° | 179.7° |
| C26 | C28 | C27 | H39 | 179.7° | 179.6° |
| C26 | C28 | O9 | H40 | 180.0° | 95.0° |
| H38 | C26 | C28 | C27 | 179.9° | 179.7° |
| H38 | C26 | C28 | O9 | 0.0° | 0.0° |
| C27 | C28 | O9 | H40 | 0.1° | 84.7° |
| H39 | C27 | C28 | O9 | 0.5° | 0.0° |
| C29 | N9 | H41 | C21 | 180.0° | 179.4° |
| N9 | C29 | C30 | C31 | 121.8° | 121.7° |
| N9 | C29 | C30 | H42 | 119.5° | 119.2° |
| N9 | C29 | C31 | H42 | 120.5° | 119.8° |
| N9 | C29 | C30 | O10 | 30.2° | 20.2° |
| N9 | C29 | C31 | S2 | 49.6° | 1.9° |
| N9 | C29 | C31 | H43 | 170.6° | 122.3° |
| N9 | C29 | C31 | H44 | 71.4° | 118.3° |
| N9 | C29 | C30 | N10 | 148.6° | 160.1° |
| H41 | N9 | C29 | C30 | 33.5° | 53.1° |
| H41 | N9 | C29 | C31 | 87.7° | 67.7° |
| H41 | N9 | C29 | H42 | 152.5° | 172.4° |
| C30 | C29 | C31 | H42 | 118.9° | 119.0° |
| C29 | C30 | O10 | N10 | 178.8° | 179.7° |
| C30 | C29 | C31 | S2 | 71.1° | 119.3° |
| C30 | C29 | C31 | H43 | 49.9° | 1.0° |
| C30 | C29 | C31 | H44 | 167.9° | 120.5° |
| C29 | C30 | N10 | C32 | 179.8° | 175.5° |
| C29 | C30 | N10 | C36 | 5.2° | 4.4° |
| C30 | C29 | N9 | C21 | 146.6° | 127.5° |
| C31 | C29 | C30 | O10 | 91.6° | 101.5° |
| C29 | C31 | S2 | H43 | 121.0° | 120.4° |
| C29 | C31 | S2 | H44 | 121.0° | 120.2° |
| C29 | C31 | H43 | H44 | 116.8° | 119.7° |
| C31 | C29 | N9 | C21 | 92.3° | 111.7° |
| C31 | C29 | C30 | N10 | 89.5° | 78.1° |
| C29 | C31 | S2 | C70 | 100.9° | 165.7° |
| H42 | C29 | C30 | O10 | 149.7° | 139.4° |
| H42 | C29 | C31 | S2 | 170.1° | 121.7° |
| H42 | C29 | C31 | H43 | 68.9° | 118.0° |
| H42 | C29 | C31 | H44 | 49.0° | 1.5° |
| H42 | C29 | N9 | C21 | 27.5° | 8.2° |
| H42 | C29 | C30 | N10 | 29.1° | 40.9° |
| O10 | C30 | N10 | C32 | 1.4° | 4.8° |
| O10 | C30 | N10 | C36 | 173.6° | 175.3° |
| S2 | C31 | H43 | H44 | 116.8° | 119.7° |
| C31 | S2 | C70 | C67 | 138.8° | 143.6° |
| C31 | S2 | C70 | H99 | 101.0° | 23.8° |
| C31 | S2 | C70 | H100 | 18.7° | 96.5° |
| H43 | C31 | S2 | C70 | 20.1° | 74.0° |
| H44 | C31 | S2 | C70 | 138.1° | 45.5° |
| C32 | N10 | C36 | C30 | 175.4° | 179.9° |
| N10 | C32 | C33 | C34 | 115.7° | 119.4° |
| N10 | C32 | C33 | H45 | 124.1° | 120.4° |
| N10 | C32 | C34 | H45 | 116.6° | 119.0° |
| N10 | C32 | C33 | O11 | 47.2° | 1.3° |
| N10 | C32 | C34 | C35 | 34.5° | 0.4° |
| N10 | C32 | C34 | H46 | 84.5° | 119.4° |
| N10 | C32 | C34 | H47 | 153.5° | 118.8° |
| C32 | N10 | C36 | C35 | 3.8° | 22.1° |
| C32 | N10 | C36 | H50 | 122.8° | 141.5° |
| C32 | N10 | C36 | H51 | 115.3° | 97.0° |
| N10 | C32 | C33 | N11 | 133.4° | 178.4° |
| C36 | N10 | C32 | C33 | 139.1° | 106.6° |
| C36 | N10 | C32 | C34 | 18.9° | 14.0° |
| C36 | N10 | C32 | H45 | 97.2° | 133.1° |
| N10 | C36 | C35 | C34 | 26.1° | 21.1° |
| N10 | C36 | C35 | H50 | 119.0° | 119.5° |
| N10 | C36 | C35 | H51 | 119.0° | 118.9° |
| N10 | C36 | C35 | H48 | 145.4° | 139.8° |
| N10 | C36 | C35 | H49 | 93.3° | 97.8° |
| N10 | C36 | H50 | H51 | 122.8° | 120.9° |
| C33 | C32 | C34 | H45 | 120.1° | 119.9° |
| C32 | C33 | O11 | N11 | 179.3° | 179.7° |
| C33 | C32 | C34 | C35 | 157.7° | 120.7° |
| C33 | C32 | C34 | H46 | 38.8° | 1.7° |
| C33 | C32 | C34 | H47 | 83.3° | 120.1° |
| C32 | C33 | N11 | C37 | 176.5° | 179.0° |
| C32 | C33 | N11 | C41 | 3.4° | 0.1° |
| C33 | C32 | N10 | C30 | 45.1° | 73.5° |
| C34 | C32 | C33 | O11 | 68.5° | 118.1° |
| C32 | C34 | C35 | H46 | 119.0° | 119.1° |
| C32 | C34 | C35 | H47 | 119.0° | 119.1° |
| C32 | C34 | H46 | H47 | 123.0° | 121.5° |
| C32 | C34 | C35 | C36 | 37.9° | 12.5° |
| C32 | C34 | C35 | H48 | 157.3° | 131.1° |
| C32 | C34 | C35 | H49 | 81.4° | 106.6° |
| C34 | C32 | N10 | C30 | 165.3° | 165.9° |
| C34 | C32 | C33 | N11 | 110.9° | 62.2° |
| H45 | C32 | C33 | O11 | 171.3° | 121.7° |
| H45 | C32 | C34 | C35 | 82.1° | 119.4° |
| H45 | C32 | C34 | H46 | 158.9° | 121.5° |
| H45 | C32 | C34 | H47 | 36.8° | 0.2° |
| H45 | C32 | N10 | C30 | 78.6° | 46.8° |
| H45 | C32 | C33 | N11 | 9.3° | 57.9° |
| O11 | C33 | N11 | C37 | 4.2° | 0.6° |
| O11 | C33 | N11 | C41 | 177.2° | 179.7° |
| C35 | C34 | H46 | H47 | 122.9° | 121.8° |
| C34 | C35 | C36 | H48 | 119.4° | 118.6° |
| C34 | C35 | C36 | H49 | 119.4° | 118.9° |
| C34 | C35 | H48 | H49 | 121.8° | 122.2° |
| C34 | C35 | C36 | H50 | 145.1° | 140.6° |
| C34 | C35 | C36 | H51 | 92.9° | 97.7° |
| H46 | C34 | C35 | C36 | 81.1° | 106.6° |
| H46 | C34 | C35 | H48 | 38.3° | 12.0° |
| H46 | C34 | C35 | H49 | 159.6° | 134.4° |
| H47 | C34 | C35 | C36 | 156.9° | 131.6° |
| H47 | C34 | C35 | H48 | 83.7° | 109.8° |
| H47 | C34 | C35 | H49 | 37.6° | 12.5° |
| C36 | C35 | H48 | H49 | 121.9° | 122.5° |
| C35 | C36 | H50 | H51 | 122.8° | 121.3° |
| C35 | C36 | N10 | C30 | 171.6° | 157.8° |
| H48 | C35 | C36 | H50 | 95.5° | 100.8° |
| H48 | C35 | C36 | H51 | 26.4° | 20.9° |
| H49 | C35 | C36 | H50 | 25.7° | 21.7° |
| H49 | C35 | C36 | H51 | 147.7° | 143.4° |
| H50 | C36 | N10 | C30 | 52.6° | 38.4° |
| H51 | C36 | N10 | C30 | 69.3° | 83.1° |
| C37 | N11 | C41 | C33 | 173.6° | 179.3° |
| N11 | C37 | C38 | C39 | 116.9° | 118.6° |
| N11 | C37 | C38 | H52 | 123.4° | 121.5° |
| N11 | C37 | C39 | H52 | 116.5° | 118.1° |
| N11 | C37 | C38 | O12 | 34.7° | 27.2° |
| N11 | C37 | C39 | C40 | 27.4° | 6.4° |
| N11 | C37 | C39 | H53 | 91.8° | 112.4° |
| N11 | C37 | C39 | H54 | 146.6° | 125.3° |
| C37 | N11 | C41 | C40 | 11.3° | 29.9° |
| C37 | N11 | C41 | H57 | 130.3° | 88.6° |
| C37 | N11 | C41 | H58 | 107.6° | 149.2° |
| N11 | C37 | C38 | N12 | 144.3° | 152.4° |
| C41 | N11 | C37 | C38 | 131.0° | 142.2° |
| C41 | N11 | C37 | C39 | 9.9° | 22.6° |
| C41 | N11 | C37 | H52 | 106.1° | 95.6° |
| N11 | C41 | C40 | C39 | 28.8° | 25.0° |
| N11 | C41 | C40 | H57 | 119.0° | 118.2° |
| N11 | C41 | C40 | H58 | 119.0° | 119.6° |
| N11 | C41 | C40 | H55 | 148.2° | 93.3° |
| N11 | C41 | C40 | H56 | 90.6° | 144.2° |
| N11 | C41 | H57 | H58 | 123.0° | 122.2° |
| C38 | C37 | C39 | H52 | 119.7° | 120.6° |
| C37 | C38 | O12 | N12 | 179.0° | 179.6° |
| C38 | C37 | C39 | C40 | 151.1° | 127.7° |
| C38 | C37 | C39 | H53 | 32.0° | 9.0° |
| C38 | C37 | C39 | H54 | 89.7° | 113.3° |
| C37 | C38 | N12 | C42 | 176.3° | 6.4° |
| C37 | C38 | N12 | H59 | 3.7° | 173.6° |
| C38 | C37 | N11 | C33 | 54.9° | 38.5° |
| C39 | C37 | C38 | O12 | 82.1° | 91.3° |
| C37 | C39 | C40 | H53 | 119.2° | 118.6° |
| C37 | C39 | C40 | H54 | 119.2° | 119.2° |
| C37 | C39 | H53 | H54 | 122.5° | 122.0° |
| C37 | C39 | C40 | C41 | 35.4° | 11.3° |
| C37 | C39 | C40 | H55 | 154.8° | 106.8° |
| C37 | C39 | C40 | H56 | 84.0° | 130.4° |
| C39 | C37 | N11 | C33 | 176.0° | 158.2° |
| C39 | C37 | C38 | N12 | 98.8° | 89.1° |
| H52 | C37 | C38 | O12 | 158.1° | 148.7° |
| H52 | C37 | C39 | C40 | 89.1° | 111.7° |
| H52 | C37 | C39 | H53 | 151.7° | 129.5° |
| H52 | C37 | C39 | H54 | 30.0° | 7.2° |
| H52 | C37 | N11 | C33 | 68.0° | 83.7° |
| H52 | C37 | C38 | N12 | 21.0° | 30.8° |
| O12 | C38 | N12 | C42 | 4.7° | 173.1° |
| O12 | C38 | N12 | H59 | 175.3° | 6.8° |
| C40 | C39 | H53 | H54 | 122.4° | 121.8° |
| C39 | C40 | C41 | H55 | 119.4° | 118.3° |
| C39 | C40 | C41 | H56 | 119.4° | 119.2° |
| C39 | C40 | H55 | H56 | 121.7° | 122.7° |
| C39 | C40 | C41 | H57 | 147.8° | 93.2° |
| C39 | C40 | C41 | H58 | 90.2° | 144.7° |
| H53 | C39 | C40 | C41 | 83.8° | 129.9° |
| H53 | C39 | C40 | H55 | 35.7° | 11.8° |
| H53 | C39 | C40 | H56 | 156.8° | 111.0° |
| H54 | C39 | C40 | C41 | 154.6° | 107.8° |
| H54 | C39 | C40 | H55 | 86.0° | 134.0° |
| H54 | C39 | C40 | H56 | 35.2° | 11.2° |
| C41 | C40 | H55 | H56 | 121.7° | 122.3° |
| C40 | C41 | H57 | H58 | 123.0° | 121.9° |
| C40 | C41 | N11 | C33 | 162.2° | 150.8° |
| H55 | C40 | C41 | H57 | 92.8° | 148.5° |
| H55 | C40 | C41 | H58 | 29.2° | 26.4° |
| H56 | C40 | C41 | H57 | 28.4° | 26.0° |
| H56 | C40 | C41 | H58 | 150.4° | 96.2° |
| H57 | C41 | N11 | C33 | 43.3° | 90.7° |
| H58 | C41 | N11 | C33 | 78.8° | 31.5° |
| C42 | N12 | H59 | C38 | 180.0° | 179.9° |
| N12 | C42 | C43 | C44 | 120.3° | 124.8° |
| N12 | C42 | C43 | H60 | 119.6° | 117.2° |
| N12 | C42 | C44 | H60 | 120.0° | 118.0° |
| N12 | C42 | C43 | O13 | 44.0° | 96.6° |
| N12 | C42 | C44 | C45 | 169.5° | 178.8° |
| N12 | C42 | C44 | C46 | 67.2° | 58.8° |
| N12 | C42 | C44 | H61 | 50.5° | 61.2° |
| N12 | C42 | C43 | N13 | 133.3° | 83.0° |
| H59 | N12 | C42 | C43 | 63.9° | 23.6° |
| H59 | N12 | C42 | C44 | 58.0° | 101.1° |
| H59 | N12 | C42 | H60 | 177.2° | 140.7° |
| C43 | C42 | C44 | H60 | 120.0° | 117.7° |
| C42 | C43 | O13 | N13 | 177.2° | 179.6° |
| C43 | C42 | C44 | C45 | 49.5° | 56.9° |
| C43 | C42 | C44 | C46 | 172.8° | 176.9° |
| C43 | C42 | C44 | H61 | 69.5° | 63.1° |
| C42 | C43 | N13 | C47 | 177.8° | 174.5° |
| C42 | C43 | N13 | C51 | 11.7° | 6.3° |
| C43 | C42 | N12 | C38 | 116.1° | 156.3° |
| C44 | C42 | C43 | O13 | 76.3° | 138.6° |
| C42 | C44 | C45 | C46 | 122.5° | 120.0° |
| C42 | C44 | C45 | H61 | 118.9° | 120.0° |
| C42 | C44 | C46 | H61 | 117.6° | 120.0° |
| C42 | C44 | C45 | H62 | 180.0° | 64.7° |
| C42 | C44 | C45 | H63 | 60.0° | 175.3° |
| C42 | C44 | C45 | H64 | 60.0° | 55.3° |
| C42 | C44 | C46 | H65 | 180.0° | 89.1° |
| C42 | C44 | C46 | H66 | 60.0° | 150.9° |
| C42 | C44 | C46 | H67 | 60.0° | 30.9° |
| C44 | C42 | N12 | C38 | 122.0° | 79.0° |
| C44 | C42 | C43 | N13 | 106.4° | 41.8° |
| H60 | C42 | C43 | O13 | 163.6° | 20.6° |
| H60 | C42 | C44 | C45 | 70.5° | 60.8° |
| H60 | C42 | C44 | C46 | 52.7° | 59.2° |
| H60 | C42 | C44 | H61 | 170.5° | 179.2° |
| H60 | C42 | N12 | C38 | 2.8° | 39.2° |
| H60 | C42 | C43 | N13 | 13.7° | 159.8° |
| O13 | C43 | N13 | C47 | 4.9° | 5.9° |
| O13 | C43 | N13 | C51 | 165.5° | 173.3° |
| C45 | C44 | C46 | H61 | 118.6° | 120.0° |
| C44 | C45 | H62 | H63 | 120.0° | 120.0° |
| C44 | C45 | H62 | H64 | 120.0° | 120.0° |
| C44 | C45 | H63 | H64 | 120.0° | 120.0° |
| C45 | C44 | C46 | H65 | 56.2° | 150.9° |
| C45 | C44 | C46 | H66 | 63.8° | 30.9° |
| C45 | C44 | C46 | H67 | 176.2° | 89.1° |
| C46 | C44 | C45 | H62 | 57.5° | 55.3° |
| C46 | C44 | C45 | H63 | 177.5° | 64.7° |
| C46 | C44 | C45 | H64 | 62.5° | 175.3° |
| C44 | C46 | H65 | H66 | 120.0° | 120.0° |
| C44 | C46 | H65 | H67 | 120.0° | 120.0° |
| C44 | C46 | H66 | H67 | 120.0° | 120.0° |
| H61 | C44 | C45 | H62 | 61.2° | 175.3° |
| H61 | C44 | C45 | H63 | 58.9° | 55.3° |
| H61 | C44 | C45 | H64 | 178.8° | 64.7° |
| H61 | C44 | C46 | H65 | 62.4° | 30.9° |
| H61 | C44 | C46 | H66 | 177.6° | 89.1° |
| H61 | C44 | C46 | H67 | 57.6° | 150.9° |
| H62 | C45 | H63 | H64 | 120.0° | 120.0° |
| H65 | C46 | H66 | H67 | 120.0° | 120.0° |
| C47 | N13 | C51 | C43 | 170.9° | 179.3° |
| N13 | C47 | C48 | C49 | 115.9° | 117.2° |
| N13 | C47 | C48 | H68 | 123.7° | 121.1° |
| N13 | C47 | C49 | H68 | 117.0° | 119.7° |
| N13 | C47 | C48 | O14 | 40.9° | 40.2° |
| N13 | C47 | C49 | C50 | 28.3° | 25.0° |
| N13 | C47 | C49 | H69 | 90.9° | 143.8° |
| N13 | C47 | C49 | H70 | 147.4° | 93.0° |
| C47 | N13 | C51 | C50 | 10.8° | 0.2° |
| C47 | N13 | C51 | H73 | 129.9° | 117.3° |
| C47 | N13 | C51 | H74 | 108.2° | 120.7° |
| N13 | C47 | C48 | N14 | 138.5° | 139.8° |
| C51 | N13 | C47 | C48 | 131.2° | 102.7° |
| C51 | N13 | C47 | C49 | 10.7° | 15.7° |
| C51 | N13 | C47 | H68 | 105.6° | 135.7° |
| N13 | C51 | C50 | C49 | 28.8° | 15.7° |
| N13 | C51 | C50 | H73 | 119.1° | 119.5° |
| N13 | C51 | C50 | H74 | 119.0° | 121.0° |
| N13 | C51 | C50 | H71 | 148.2° | 103.0° |
| N13 | C51 | C50 | H72 | 90.5° | 134.1° |
| N13 | C51 | H73 | H74 | 122.7° | 122.5° |
| C48 | C47 | C49 | H68 | 120.4° | 121.9° |
| C47 | C48 | O14 | N14 | 179.3° | 180.0° |
| C48 | C47 | C49 | C50 | 150.9° | 93.4° |
| C48 | C47 | C49 | H69 | 31.8° | 25.4° |
| C48 | C47 | C49 | H70 | 90.0° | 148.6° |
| C47 | C48 | N14 | C52 | 174.4° | 175.1° |
| C47 | C48 | N14 | H75 | 5.6° | 5.3° |
| C48 | C47 | N13 | C43 | 56.6° | 76.6° |
| C49 | C47 | C48 | O14 | 75.1° | 77.0° |
| C47 | C49 | C50 | H69 | 119.1° | 118.8° |
| C47 | C49 | C50 | H70 | 119.1° | 118.3° |
| C47 | C49 | H69 | H70 | 122.5° | 122.8° |
| C47 | C49 | C50 | C51 | 35.9° | 24.3° |
| C47 | C49 | C50 | H71 | 155.2° | 94.6° |
| C47 | C49 | C50 | H72 | 83.5° | 142.6° |
| C49 | C47 | N13 | C43 | 177.1° | 165.0° |
| C49 | C47 | C48 | N14 | 105.6° | 103.0° |
| H68 | C47 | C48 | O14 | 164.6° | 161.3° |
| H68 | C47 | C49 | C50 | 88.7° | 144.7° |
| H68 | C47 | C49 | H69 | 152.1° | 96.5° |
| H68 | C47 | C49 | H70 | 30.4° | 26.7° |
| H68 | C47 | N13 | C43 | 66.6° | 45.0° |
| H68 | C47 | C48 | N14 | 14.8° | 18.7° |
| O14 | C48 | N14 | C52 | 5.0° | 4.9° |
| O14 | C48 | N14 | H75 | 175.0° | 174.7° |
| C50 | C49 | H69 | H70 | 122.5° | 122.3° |
| C49 | C50 | C51 | H71 | 119.3° | 118.7° |
| C49 | C50 | C51 | H72 | 119.4° | 118.4° |
| C49 | C50 | H71 | H72 | 121.9° | 122.4° |
| C49 | C50 | C51 | H73 | 147.9° | 103.8° |
| C49 | C50 | C51 | H74 | 90.2° | 136.8° |
| H69 | C49 | C50 | C51 | 83.3° | 143.1° |
| H69 | C49 | C50 | H71 | 36.1° | 24.2° |
| H69 | C49 | C50 | H72 | 157.4° | 98.6° |
| H70 | C49 | C50 | C51 | 155.0° | 93.9° |
| H70 | C49 | C50 | H71 | 85.6° | 147.2° |
| H70 | C49 | C50 | H72 | 35.7° | 24.4° |
| C51 | C50 | H71 | H72 | 121.9° | 122.5° |
| C50 | C51 | H73 | H74 | 122.7° | 119.2° |
| C50 | C51 | N13 | C43 | 160.0° | 179.0° |
| H71 | C50 | C51 | H73 | 92.8° | 137.5° |
| H71 | C50 | C51 | H74 | 29.1° | 18.1° |
| H72 | C50 | C51 | H73 | 28.5° | 14.6° |
| H72 | C50 | C51 | H74 | 150.5° | 104.8° |
| H73 | C51 | N13 | C43 | 41.0° | 63.5° |
| H74 | C51 | N13 | C43 | 80.9° | 58.6° |
| C52 | N14 | H75 | C48 | 180.0° | 179.6° |
| N14 | C52 | C53 | C54 | 124.3° | 120.0° |
| N14 | C52 | C53 | H76 | 119.4° | 120.1° |
| N14 | C52 | C54 | H76 | 117.4° | 120.4° |
| N14 | C52 | C53 | O15 | 32.7° | 20.0° |
| N14 | C52 | C54 | S3 | 51.2° | 135.9° |
| N14 | C52 | C54 | H77 | 69.7° | 104.2° |
| N14 | C52 | C54 | H78 | 172.0° | 15.6° |
| N14 | C52 | C53 | N15 | 148.0° | 159.9° |
| H75 | N14 | C52 | C53 | 101.9° | 54.1° |
| H75 | N14 | C52 | C54 | 22.4° | 65.8° |
| H75 | N14 | C52 | H76 | 139.2° | 174.0° |
| C53 | C52 | C54 | H76 | 116.3° | 119.8° |
| C52 | C53 | O15 | N15 | 179.2° | 179.9° |
| C53 | C52 | C54 | S3 | 177.4° | 16.1° |
| C53 | C52 | C54 | H77 | 56.6° | 136.0° |
| C53 | C52 | C54 | H78 | 61.7° | 104.1° |
| C52 | C53 | N15 | C55 | 171.4° | 180.0° |
| C52 | C53 | N15 | H79 | 8.6° | 0.1° |
| C53 | C52 | N14 | C48 | 78.2° | 126.3° |
| C54 | C52 | C53 | O15 | 91.5° | 100.1° |
| C52 | C54 | S3 | H77 | 120.9° | 119.9° |
| C52 | C54 | S3 | H78 | 120.9° | 120.2° |
| C52 | C54 | H77 | H78 | 117.4° | 119.9° |
| C54 | C52 | N14 | C48 | 157.6° | 113.8° |
| C54 | C52 | C53 | N15 | 87.7° | 80.0° |
| C52 | C54 | S3 | C72 | 56.2° | 89.6° |
| H76 | C52 | C53 | O15 | 152.1° | 140.1° |
| H76 | C52 | C54 | S3 | 66.2° | 103.7° |
| H76 | C52 | C54 | H77 | 172.9° | 16.1° |
| H76 | C52 | C54 | H78 | 54.6° | 136.0° |
| H76 | C52 | N14 | C48 | 40.7° | 6.4° |
| H76 | C52 | C53 | N15 | 28.6° | 39.8° |
| O15 | C53 | N15 | C55 | 7.8° | 0.1° |
| O15 | C53 | N15 | H79 | 172.2° | 180.0° |
| S3 | C54 | H77 | H78 | 117.3° | 119.9° |
| C54 | S3 | C72 | C71 | 173.8° | 92.2° |
| C54 | S3 | C72 | H102 | 54.0° | 147.5° |
| C54 | S3 | C72 | H103 | 66.3° | 27.6° |
| H77 | C54 | S3 | C72 | 177.0° | 30.3° |
| H78 | C54 | S3 | C72 | 64.7° | 150.1° |
| C55 | N15 | H79 | C53 | 180.0° | 179.9° |
| N15 | C55 | C56 | C57 | 122.5° | 120.0° |
| N15 | C55 | C56 | H80 | 119.9° | 120.0° |
| N15 | C55 | C57 | H80 | 120.1° | 120.0° |
| N15 | C55 | C56 | O16 | 137.3° | 0.0° |
| N15 | C55 | C57 | C58 | 63.7° | 65.0° |
| N15 | C55 | C57 | H81 | 57.5° | 55.0° |
| N15 | C55 | C57 | H82 | 175.1° | 175.0° |
| N15 | C55 | C56 | N16 | 42.8° | 180.0° |
| H79 | N15 | C55 | C56 | 55.8° | 94.9° |
| H79 | N15 | C55 | C57 | 65.2° | 25.0° |
| H79 | N15 | C55 | H80 | 175.3° | 145.1° |
| C56 | C55 | C57 | H80 | 117.7° | 120.0° |
| C55 | C56 | O16 | N16 | 179.8° | 180.0° |
| C56 | C55 | C57 | C58 | 174.1° | 175.0° |
| C56 | C55 | C57 | H81 | 64.7° | 65.1° |
| C56 | C55 | C57 | H82 | 52.9° | 55.0° |
| C55 | C56 | N16 | H90 | 179.8° | 0.0° |
| C55 | C56 | N16 | H91 | 0.2° | 180.0° |
| C56 | C55 | N15 | C53 | 124.2° | 84.9° |
| C57 | C55 | C56 | O16 | 100.2° | 120.0° |
| C55 | C57 | C58 | H81 | 121.2° | 119.9° |
| C55 | C57 | C58 | H82 | 121.2° | 120.0° |
| C55 | C57 | H81 | H82 | 116.2° | 120.0° |
| C55 | C57 | C58 | C59 | 173.2° | 175.0° |
| C55 | C57 | C58 | C60 | 63.9° | 65.0° |
| C55 | C57 | C58 | H83 | 55.0° | 55.0° |
| C57 | C55 | N15 | C53 | 114.8° | 155.1° |
| C57 | C55 | C56 | N16 | 79.6° | 60.0° |
| H80 | C55 | C56 | O16 | 17.4° | 120.0° |
| H80 | C55 | C57 | C58 | 56.5° | 55.0° |
| H80 | C55 | C57 | H81 | 177.6° | 175.0° |
| H80 | C55 | C57 | H82 | 64.8° | 64.9° |
| H80 | C55 | N15 | C53 | 4.8° | 35.1° |
| H80 | C55 | C56 | N16 | 162.8° | 60.0° |
| O16 | C56 | N16 | H90 | 0.0° | 180.0° |
| O16 | C56 | N16 | H91 | 180.0° | 0.0° |
| C58 | C57 | H81 | H82 | 116.2° | 120.0° |
| C57 | C58 | C59 | C60 | 123.4° | 120.0° |
| C57 | C58 | C59 | H83 | 118.1° | 120.0° |
| C57 | C58 | C60 | H83 | 118.8° | 120.0° |
| C57 | C58 | C59 | H84 | 180.0° | 60.0° |
| C57 | C58 | C59 | H85 | 60.0° | 180.0° |
| C57 | C58 | C59 | H86 | 60.0° | 60.0° |
| C57 | C58 | C60 | H87 | 180.0° | 60.0° |
| C57 | C58 | C60 | H88 | 60.0° | 180.0° |
| C57 | C58 | C60 | H89 | 60.0° | 60.1° |
| H81 | C57 | C58 | C59 | 52.0° | 55.1° |
| H81 | C57 | C58 | C60 | 174.9° | 175.1° |
| H81 | C57 | C58 | H83 | 66.2° | 65.0° |
| H82 | C57 | C58 | C59 | 65.6° | 65.0° |
| H82 | C57 | C58 | C60 | 57.4° | 55.0° |
| H82 | C57 | C58 | H83 | 176.2° | 174.9° |
| C59 | C58 | C60 | H83 | 118.5° | 120.0° |
| C58 | C59 | H84 | H85 | 120.0° | 120.1° |
| C58 | C59 | H84 | H86 | 120.0° | 120.0° |
| C58 | C59 | H85 | H86 | 120.0° | 120.1° |
| C59 | C58 | C60 | H87 | 57.3° | 180.0° |
| C59 | C58 | C60 | H88 | 62.7° | 60.0° |
| C59 | C58 | C60 | H89 | 177.3° | 60.0° |
| C60 | C58 | C59 | H84 | 56.6° | 60.0° |
| C60 | C58 | C59 | H85 | 176.6° | 60.0° |
| C60 | C58 | C59 | H86 | 63.4° | 180.0° |
| C58 | C60 | H87 | H88 | 120.0° | 119.9° |
| C58 | C60 | H87 | H89 | 120.0° | 120.1° |
| C58 | C60 | H88 | H89 | 120.0° | 120.0° |
| H83 | C58 | C59 | H84 | 61.9° | NaN° |
| H83 | C58 | C59 | H85 | 58.1° | 60.0° |
| H83 | C58 | C59 | H86 | 178.1° | 60.1° |
| H83 | C58 | C60 | H87 | 61.2° | 60.0° |
| H83 | C58 | C60 | H88 | 178.8° | 60.0° |
| H83 | C58 | C60 | H89 | 58.8° | 180.0° |
| H84 | C59 | H85 | H86 | 119.9° | 119.9° |
| H87 | C60 | H88 | H89 | 120.0° | 120.0° |
| H90 | N16 | H91 | C56 | 180.0° | 180.0° |
| C72 | C71 | N19 | O19 | 179.5° | 179.5° |
| C72 | C71 | N19 | C63 | 175.9° | 174.3° |
| C72 | C71 | N19 | H101 | 4.1° | 8.9° |
| C71 | C72 | H102 | H103 | 120.4° | 119.7° |
| C71 | C72 | H102 | S3 | 119.2° | 120.6° |
| C71 | C72 | H103 | S3 | 119.2° | 120.2° |
| O18 | C67 | C70 | N18 | 178.3° | 179.2° |
| O18 | C67 | N18 | C65 | 6.4° | 3.3° |
| O18 | C67 | N18 | H96 | 173.6° | 173.3° |
| O18 | C67 | C70 | H99 | 6.1° | 62.7° |
| O18 | C67 | C70 | H100 | 125.7° | 177.0° |
| O18 | C67 | C70 | S2 | 114.1° | 57.2° |
| C71 | N19 | C63 | H101 | 180.0° | 176.8° |
| C71 | N19 | C63 | C64 | 171.4° | 28.2° |
| C71 | N19 | C63 | C62 | 12.6° | 152.4° |
| N19 | C71 | C72 | H102 | 18.5° | 70.6° |
| N19 | C71 | C72 | H103 | 101.8° | 169.5° |
| N19 | C71 | C72 | S3 | 138.3° | 49.7° |
| O19 | C71 | N19 | C63 | 4.6° | 6.2° |
| O19 | C71 | N19 | H101 | 175.4° | 170.6° |
| O19 | C71 | C72 | H102 | 162.0° | 108.9° |
| O19 | C71 | C72 | H103 | 77.7° | 11.0° |
| O19 | C71 | C72 | S3 | 42.1° | 130.8° |
| N19 | C63 | C64 | C62 | 176.1° | 179.4° |
| N19 | C63 | C64 | C65 | 179.4° | 179.6° |
| N19 | C63 | C62 | C61 | 178.1° | 179.9° |
| N19 | C63 | C62 | H92 | 1.9° | 0.7° |
| N19 | C63 | C64 | H93 | 0.7° | 0.6° |
| C70 | C67 | N18 | C65 | 175.3° | 177.5° |
| C70 | C67 | N18 | H96 | 4.7° | 5.9° |
| C67 | C70 | H99 | H100 | 119.4° | 120.4° |
| C67 | C70 | H99 | S2 | 121.2° | 119.4° |
| C67 | C70 | H100 | S2 | 121.2° | 119.4° |
| C67 | N18 | C65 | C64 | 17.4° | 36.6° |
| C67 | N18 | C65 | H96 | 180.0° | 176.6° |
| C67 | N18 | C65 | C66 | 169.8° | 142.7° |
| N18 | C67 | C70 | H99 | 175.6° | 118.1° |
| N18 | C67 | C70 | H100 | 56.0° | 2.2° |
| N18 | C67 | C70 | S2 | 64.2° | 122.0° |
| C63 | C64 | C65 | H93 | 180.0° | 179.8° |
| C63 | C64 | C65 | N18 | 176.4° | 178.7° |
| C63 | C64 | C65 | C66 | 3.7° | 0.7° |
| C64 | C63 | C62 | C61 | 2.3° | 0.5° |
| C64 | C63 | C62 | H92 | 177.7° | 179.9° |
| C64 | C63 | N19 | H101 | 8.6° | 155.0° |
| C65 | C64 | C63 | C62 | 3.2° | 0.2° |
| C64 | C65 | N18 | C66 | 172.8° | 179.3° |
| C64 | C65 | C66 | C61 | 3.3° | 1.3° |
| C64 | C65 | C66 | H94 | 176.8° | 178.3° |
| C64 | C65 | N18 | H96 | 162.6° | 146.8° |
| C63 | C62 | C61 | H92 | 180.0° | 179.4° |
| C63 | C62 | C61 | C66 | 1.8° | 0.2° |
| C63 | C62 | C61 | N17 | 179.2° | 180.0° |
| C62 | C63 | C64 | H93 | 176.8° | 180.0° |
| C62 | C63 | N19 | H101 | 167.4° | 24.4° |
| N18 | C65 | C66 | C61 | 176.2° | 178.0° |
| N18 | C65 | C64 | H93 | 3.7° | 1.6° |
| N18 | C65 | C66 | H94 | 3.8° | 2.4° |
| C65 | C66 | C61 | C62 | 2.3° | 1.0° |
| C65 | C66 | C61 | H94 | 180.0° | 179.6° |
| C65 | C66 | C61 | N17 | 180.0° | 179.1° |
| C66 | C65 | C64 | H93 | 176.4° | 179.1° |
| C66 | C65 | N18 | H96 | 10.2° | 33.9° |
| C62 | C61 | C66 | N17 | 177.6° | 179.9° |
| C62 | C61 | N17 | C68 | 2.9° | 9.8° |
| C62 | C61 | C66 | H94 | 177.7° | 178.5° |
| C62 | C61 | N17 | H95 | 177.1° | 170.0° |
| C66 | C61 | N17 | C68 | 179.6° | 170.3° |
| C66 | C61 | C62 | H92 | 178.2° | 179.3° |
| C66 | C61 | N17 | H95 | 0.4° | 9.9° |
| C61 | N17 | C68 | O17 | 1.7° | 3.2° |
| C61 | N17 | C68 | H95 | 180.0° | 179.8° |
| C61 | N17 | C68 | C69 | 178.2° | 177.4° |
| N17 | C61 | C62 | H92 | 0.8° | 0.6° |
| N17 | C61 | C66 | H94 | 0.1° | 1.4° |
| O17 | C68 | N17 | C69 | 179.8° | 179.4° |
| O17 | C68 | N17 | H95 | 178.3° | 177.1° |
| O17 | C68 | C69 | H97 | 30.4° | 151.7° |
| O17 | C68 | C69 | H98 | 156.4° | 31.2° |
| O17 | C68 | C69 | S1 | 86.6° | 88.7° |
| N17 | C68 | C69 | H97 | 149.8° | 28.9° |
| N17 | C68 | C69 | H98 | 23.7° | 149.3° |
| N17 | C68 | C69 | S1 | 93.3° | 90.7° |
| C69 | C68 | N17 | H95 | 1.9° | 2.4° |
| C68 | C69 | H97 | H98 | 128.2° | 120.1° |
| C68 | C69 | H97 | S1 | 103.5° | 119.3° |
| C68 | C69 | H98 | S1 | 103.5° | 119.6° |
| H97 | C69 | H98 | S1 | 128.3° | 120.5° |
| H99 | C70 | H100 | S2 | 119.4° | 120.3° |
| H102 | C72 | H103 | S3 | 120.4° | 120.0° |
